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CAS 205877-26-5 4-Ethynyltriphenylamine molecular structure lightbox
CAS RN: 205877-26-5

4-Ethynyltriphenylamine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260329 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-096973
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 205877-26-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

205877-26-5 / 4-ethynyl-N,N-diphenylaniline

Standard CAS: 205877-26-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205877-26-5
Multi CAS
No
Molecular Formula
C20H15N
Molecular Weight
269.300000
Exact Mass
269.120449
SMILES
C#CC1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C20H15N/c1-2-17-13-15-20(16-14-17)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h1,3-16H
InChIKey
QDYFCLVSLUZDHB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
89.06
TPSA
3.24

LogP / Solubility

WLOGP
5.14
MLOGP
4.53
XLogP3
6
Consensus LogP
5.22
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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